Tensor hypercontraction second-order Møller–Plesset perturbation theory: Grid optimization and reaction energies
SIL Kokkila Schumacher, EG Hohenstein… - Journal of chemical …, 2015 - ACS Publications
We have recently introduced the tensor hypercontraction (THC) method for electronic
structure, including MP2. Here, we present an algorithm for THC-MP2 that lowers the …
structure, including MP2. Here, we present an algorithm for THC-MP2 that lowers the …
Third-order incremental dual-basis set zero-buffer approach for large high-spin open-shell systems
The third-order incremental dual-basis set zero-buffer approach (inc3-db-B0) is an efficient,
accurate, and black-box quantum chemical method for obtaining correlation energies of …
accurate, and black-box quantum chemical method for obtaining correlation energies of …
Modelisation of London dispersion forces by random phase approximation: methodological developments
B Mussard - arXiv preprint arXiv:1503.05320, 2015 - arxiv.org
In this thesis are shown developments in the random phase approximation (RPA) in the
context of range-separated theories. We present advances in the formalism of the RPA in …
context of range-separated theories. We present advances in the formalism of the RPA in …